5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole

C34H43ClN6 — CID 158761334

IUPAC5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole
SMILESCC(C)(C)c1cc(Cl)c2[nH]ncc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.Cc1cc(C(C)(C)C)cc2cn[nH]c12
InChIInChI=1S/C12H16N2.C11H13ClN2.C11H14N2/c1-8-5-10(12(2,3)4)6-9-7-13-14-11(8)9;1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13)
InChIKeyIOSAQLBGSDDTNL-UHFFFAOYSA-N
MW571.21 g/mol
LogP9.54
Rot. Bonds

About 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole

5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole (PubChem CID 158761334) has the molecular formula C34H43ClN6 and a molecular weight of 571.21 g/mol. Its IUPAC name is 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole.

Molecular Properties

Compound Name5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole
PubChem CID158761334
Molecular FormulaC34H43ClN6
Molecular Weight571.21 g/mol
Exact Mass570.32
IUPAC Name5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole
SMILESCC(C)(C)c1cc(Cl)c2[nH]ncc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.Cc1cc(C(C)(C)C)cc2cn[nH]c12
InChIInChI=1S/C12H16N2.C11H13ClN2.C11H14N2/c1-8-5-10(12(2,3)4)6-9-7-13-14-11(8)9;1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13)
InChIKeyIOSAQLBGSDDTNL-UHFFFAOYSA-N
XLogP9.54
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.21
LogP ≤ 59.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chlorophenyl)-1H-indazole
CID 90645441
5-[5-[(4-chlorophenyl)methyl]-1-methylpyrazol-4-yl]-3-methyl-2H-indazole
CID 169837319
4-(7-chloro-2H-indazol-3-yl)-5-(4-methyl-1H-indazol-3-yl)-7-(trifluoromethyl)-1H-indazole
CID 123626539
5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole
CID 130437543
5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole
CID 134533836
5-[(E)-2-(2-chloro-4-fluorophenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327680
5-[(E)-2-(2-chloro-5-fluorophenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327742
5-[(E)-2-(2-chloro-3-fluorophenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327744
5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole
CID 141327756
8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline
CID 146433481
N-[2-chloro-4-[2-[[2-(2-fluoropropan-2-yl)phenyl]methyl]pyrazol-3-yl]-6-methylphenyl]-1-(1H-indazol-6-yl)propan-2-imine
CID 153538651
5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole
CID 155298933

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole?
The IUPAC name of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole (CID 158761334) is 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole.
What is the SMILES notation for 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole?
The canonical SMILES for 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole is CC(C)(C)c1cc(Cl)c2[nH]ncc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.Cc1cc(C(C)(C)C)cc2cn[nH]c12.
What is the InChIKey of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole?
The InChIKey is IOSAQLBGSDDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C11H13ClN2.C11H14N2/c1-8-5-10(12(2,3)4)6-9-7-13-14-11(8)9;1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13).
What are the key properties of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole?
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole has a molecular weight of 571.21 g/mol, XLogP of 9.54, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole is sourced from PubChem (CID 158761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).